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ACROSORGANICS-ZINC02149574

 MMsINC code: MMs00012961
Type: Ionized
Formula: C10H18NO4S-
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)[O-])C
InChI:   InChI=1/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.323 g/mol  logS: -2.2715  SlogP: 0.3827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113662  Sterimol/B1: 3.28871  Sterimol/B2: 3.50533  Sterimol/B3: 3.89865
  Sterimol/B4: 7.42103  Sterimol/L: 12.4557 
 
 Surface and Volume Properties
  Accessible surface: 484.645  Positive charged surface: 288.583  Negative charged surface: 196.062  Volume: 239.75
  Hydrophobic surface: 277.834  Hydrophilic surface: 206.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00012960
ACROSORGANICS-ZINC02149574